[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate

C20H24N2O5S — CID 7703013

IUPAC[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)O[C@H](C(=O)N(C)C)c2ccccc2)cc1
InChIInChI=1S/C20H24N2O5S/c1-15-10-12-17(13-11-15)28(25,26)22(4)14-18(23)27-19(20(24)21(2)3)16-8-6-5-7-9-16/h5-13,19H,14H2,1-4H3/t19-/m0/s1
InChIKeyKCWRNIRCLLXIKZ-IBGZPJMESA-N
MW404.49 g/mol
LogP1.99
Rot. Bonds7

About [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate

[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate (PubChem CID 7703013) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
PubChem CID7703013
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Name[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)O[C@H](C(=O)N(C)C)c2ccccc2)cc1
InChIInChI=1S/C20H24N2O5S/c1-15-10-12-17(13-11-15)28(25,26)22(4)14-18(23)27-19(20(24)21(2)3)16-8-6-5-7-9-16/h5-13,19H,14H2,1-4H3/t19-/m0/s1
InChIKeyKCWRNIRCLLXIKZ-IBGZPJMESA-N
XLogP1.99
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 4843086
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 8635365
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(4-phenylphenyl)acetate
CID 7698022
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 7848755
[2-(dimethylamino)-2-oxo-1-phenylethyl] 3-[4-(methylsulfamoyl)phenyl]propanoate
CID 46825923
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 51438925
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 51438927
2-[methyl-(4-methylphenyl)sulfonylamino]-N-phenylacetamide
CID 2178261
[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 18268897
2-[methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-[(2R)-2-phenylpropylidene]amino]acetamide
CID 9122668
2-[methyl-(4-methylphenyl)sulfonylamino]-N-[(R)-(3-methylphenyl)-phenylmethyl]acetamide
CID 125063696
N-[(R)-(2,4-dimethylphenyl)-phenylmethyl]-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 125063865

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate?
The IUPAC name of [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate (CID 7703013) is [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate.
What is the SMILES notation for [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate?
The canonical SMILES for [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate is Cc1ccc(S(=O)(=O)N(C)CC(=O)O[C@H](C(=O)N(C)C)c2ccccc2)cc1.
What is the InChIKey of [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate?
The InChIKey is KCWRNIRCLLXIKZ-IBGZPJMESA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-15-10-12-17(13-11-15)28(25,26)22(4)14-18(23)27-19(20(24)21(2)3)16-8-6-5-7-9-16/h5-13,19H,14H2,1-4H3/t19-/m0/s1.
What are the key properties of [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate?
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate has a molecular weight of 404.49 g/mol, XLogP of 1.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 7703013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).